REMARK Name = BDB031935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.261 1.214 -2.323 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.717 1.733 -1.133 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.376 1.466 -0.834 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.542 0.731 -1.664 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.275 0.706 -0.997 0.00 0.00 +0.154 A ATOM 6 N LIG 1 0.341 1.352 0.171 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 2.071 0.229 -2.867 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.596 1.812 0.232 0.00 0.00 -0.275 N ATOM 9 H LIG 1 1.863 2.356 1.043 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 3.417 0.482 -3.176 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 6.049 -1.445 1.082 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.891 -0.874 -0.190 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.739 0.147 -0.590 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.857 0.961 -1.847 0.00 0.00 +0.081 C ATOM 15 C LIG 1 5.705 1.479 -2.685 0.00 0.00 +0.040 C ATOM 16 C LIG 1 8.050 1.855 -1.594 0.00 0.00 +0.228 C ATOM 17 N LIG 1 8.506 1.573 -0.319 0.00 0.00 -0.284 N ATOM 18 H LIG 1 9.304 2.035 0.088 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 8.506 2.666 -2.383 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 6.595 0.365 -3.200 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.750 0.567 0.287 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.938 0.028 1.542 0.00 0.00 +0.027 A ATOM 23 C LIG 1 7.069 -0.992 1.940 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 5.218 -3.021 2.663 0.00 0.00 +0.277 C ATOM 25 O LIG 1 5.151 -2.439 1.367 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -0.790 0.060 -1.523 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -0.694 -0.387 -2.427 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.162 0.138 -1.184 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -3.033 -0.808 -1.778 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -4.382 -0.798 -1.426 0.00 0.00 +0.079 A ATOM 31 C LIG 1 -4.823 0.145 -0.502 0.00 0.00 +0.127 A ATOM 32 C LIG 1 -3.927 1.052 0.023 0.00 0.00 +0.141 A ATOM 33 N LIG 1 -2.615 1.054 -0.296 0.00 0.00 -0.235 NA BRANCH 31 34 ATOM 34 S LIG 1 -6.498 0.214 0.016 0.00 0.00 +0.063 S ATOM 35 O LIG 1 -7.199 -0.910 -0.569 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 -6.954 1.572 -0.185 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 -6.390 -0.074 1.700 0.00 0.00 -0.169 NA ATOM 38 C LIG 1 -5.981 -1.448 2.075 0.00 0.00 +0.132 C BRANCH 37 39 ATOM 39 C LIG 1 -7.399 0.542 2.675 0.00 0.00 +0.086 C ATOM 40 C LIG 1 -7.457 2.093 2.728 0.00 0.00 +0.185 C ATOM 41 O LIG 1 -7.433 2.074 4.181 0.00 0.00 -0.376 OA ATOM 42 C LIG 1 -6.963 0.703 4.152 0.00 0.00 +0.185 C ATOM 43 C LIG 1 -8.779 -0.094 2.510 0.00 0.00 +0.034 C ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 -2.461 -1.670 -2.685 0.00 0.00 -0.492 OA ATOM 45 C LIG 1 -3.307 -2.656 -3.265 0.00 0.00 +0.277 C ENDBRANCH 29 44 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 8